(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid

C25H25NO6 — CID 138490753

IUPAC(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1-c1cc(=O)oc2cc(OC(C)C(=O)N3CCC[C@@H](C(=O)O)C3)ccc12
InChIInChI=1S/C25H25NO6/c1-15-6-3-4-8-19(15)21-13-23(27)32-22-12-18(9-10-20(21)22)31-16(2)24(28)26-11-5-7-17(14-26)25(29)30/h3-4,6,8-10,12-13,16-17H,5,7,11,14H2,1-2H3,(H,29,30)/t16?,17-/m1/s1
InChIKeyPEVNVQFIAFRVJX-ZYMOGRSISA-N
MW435.48 g/mol
LogP3.86
Rot. Bonds5

About (3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid

(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid (PubChem CID 138490753) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is (3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
PubChem CID138490753
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1-c1cc(=O)oc2cc(OC(C)C(=O)N3CCC[C@@H](C(=O)O)C3)ccc12
InChIInChI=1S/C25H25NO6/c1-15-6-3-4-8-19(15)21-13-23(27)32-22-12-18(9-10-20(21)22)31-16(2)24(28)26-11-5-7-17(14-26)25(29)30/h3-4,6,8-10,12-13,16-17H,5,7,11,14H2,1-2H3,(H,29,30)/t16?,17-/m1/s1
InChIKeyPEVNVQFIAFRVJX-ZYMOGRSISA-N
XLogP3.86
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 138490731
(3S)-1-[2-[4-(4-methylthiophen-3-yl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490592
(3S)-1-[(2R)-2-[4-(2-cyanophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490778
methyl (3R)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate;(3R)-1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylic acid
CID 175817141
ethyl 2-[1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetate
CID 151223866
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
ethyl (3S)-1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylate
CID 138498529
ethyl (3S)-1-[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-3-carboxylate
CID 146319440
ethyl (3S)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylate
CID 155119661
2-[1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetic acid
CID 138490837
1-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]piperidine-4-carboxylic acid
CID 146306482
(3S)-1-[(2R)-2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoyl]-5-phenylpiperidine-3-carboxylic acid
CID 155119669

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid (CID 138490753) is (3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid is Cc1ccccc1-c1cc(=O)oc2cc(OC(C)C(=O)N3CCC[C@@H](C(=O)O)C3)ccc12.
What is the InChIKey of (3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?
The InChIKey is PEVNVQFIAFRVJX-ZYMOGRSISA-N. The full InChI is InChI=1S/C25H25NO6/c1-15-6-3-4-8-19(15)21-13-23(27)32-22-12-18(9-10-20(21)22)31-16(2)24(28)26-11-5-7-17(14-26)25(29)30/h3-4,6,8-10,12-13,16-17H,5,7,11,14H2,1-2H3,(H,29,30)/t16?,17-/m1/s1.
What are the key properties of (3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid has a molecular weight of 435.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 138490753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).